N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide

C50H53F2NO6 — CID 6726884

IUPACN-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide
SMILESCOc1ccc(CC(=O)N(Cc2cccc3ccccc23)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1OC
InChIInChI=1S/C50H53F2NO6/c1-46-19-16-35(54)27-48(46)22-23-50(37(28-48)45(56)33-13-14-38(51)39(52)26-33)42(46)17-20-47(2)43(50)18-21-49(47,57)30-53(29-34-10-7-9-32-8-5-6-11-36(32)34)44(55)25-31-12-15-40(58-3)41(24-31)59-4/h5-15,22-24,26,28,35,42-43,54,57H,16-21,25,27,29-30H2,1-4H3/t35?,42-,43-,46-,47+,48+,49-,50-/m1/s1
InChIKeyPBGSWYWUXJTOLV-SVDWZETJSA-N
MW801.97 g/mol
LogP9.18
Rot. Bonds10

About N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide

N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide (PubChem CID 6726884) has the molecular formula C50H53F2NO6 and a molecular weight of 801.97 g/mol. Its IUPAC name is N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide.

Molecular Properties

Compound NameN-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide
PubChem CID6726884
Molecular FormulaC50H53F2NO6
Molecular Weight801.97 g/mol
Exact Mass801.38
IUPAC NameN-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide
SMILESCOc1ccc(CC(=O)N(Cc2cccc3ccccc23)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1OC
InChIInChI=1S/C50H53F2NO6/c1-46-19-16-35(54)27-48(46)22-23-50(37(28-48)45(56)33-13-14-38(51)39(52)26-33)42(46)17-20-47(2)43(50)18-21-49(47,57)30-53(29-34-10-7-9-32-8-5-6-11-36(32)34)44(55)25-31-12-15-40(58-3)41(24-31)59-4/h5-15,22-24,26,28,35,42-43,54,57H,16-21,25,27,29-30H2,1-4H3/t35?,42-,43-,46-,47+,48+,49-,50-/m1/s1
InChIKeyPBGSWYWUXJTOLV-SVDWZETJSA-N
XLogP9.18
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.97
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide?
The IUPAC name of N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide (CID 6726884) is N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide.
What is the SMILES notation for N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide?
The canonical SMILES for N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide is COc1ccc(CC(=O)N(Cc2cccc3ccccc23)C[C@]2(O)CC[C@H]3[C@]45C=C[C@@]6(C=C4C(=O)c4ccc(F)c(F)c4)CC(O)CC[C@]6(C)[C@H]5CC[C@@]32C)cc1OC.
What is the InChIKey of N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide?
The InChIKey is PBGSWYWUXJTOLV-SVDWZETJSA-N. The full InChI is InChI=1S/C50H53F2NO6/c1-46-19-16-35(54)27-48(46)22-23-50(37(28-48)45(56)33-13-14-38(51)39(52)26-33)42(46)17-20-47(2)43(50)18-21-49(47,57)30-53(29-34-10-7-9-32-8-5-6-11-36(32)34)44(55)25-31-12-15-40(58-3)41(24-31)59-4/h5-15,22-24,26,28,35,42-43,54,57H,16-21,25,27,29-30H2,1-4H3/t35?,42-,43-,46-,47+,48+,49-,50-/m1/s1.
What are the key properties of N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide?
N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide has a molecular weight of 801.97 g/mol, XLogP of 9.18, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2S,5S,6S,9R,10R,15R)-17-(3,4-difluorobenzoyl)-5,13-dihydroxy-6,10-dimethyl-5-pentacyclo[13.2.2.01,9.02,6.010,15]nonadeca-16,18-dienyl]methyl]-2-(3,4-dimethoxyphenyl)-N-(naphthalen-1-ylmethyl)acetamide is sourced from PubChem (CID 6726884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).